xtb-python

xtb-python copied to clipboard

Hi everyone I followed the instructions on the website to install xtb-python on conda. However I was unable to do so. An error was reported as follows: PackagesNotFoundError: The following...

httinh123

Bumps [actions/download-artifact](https://github.com/actions/download-artifact) from 2 to 4.1.7. Release notes Sourced from actions/download-artifact's releases. v4.1.7 What's Changed Update @​actions/artifact dependency by @​bethanyj28 in actions/download-artifact#325 Full Changelog: https://github.com/actions/download-artifact/compare/v4.1.6...v4.1.7 v4.1.6 What's Changed updating @actions/artifact...

dependabot[bot]

[BUG] - Default settings cause a 10x performance decrease relative to `OMP_NUM_THREADS=1`

3

### Describe the bug I understand this library is no longer maintained; however, I haven't tested this on tblite but wanted to add my results here for your reference. When...

coltonbh

``` pip install xtb==22.1 Collecting xtb==22.1 Using cached xtb-22.1.tar.gz (62 kB) Installing build dependencies ... done Getting requirements to build wheel ... done Installing backend dependencies ... done Preparing metadata...

rwst

I followed the documentation at [https://xtb-python.readthedocs.io/en/latest/index.html](https://xtb-python.readthedocs.io/en/latest/index.html) and used xtb-python to calculate orbital energies and orbital occupations. The code is as follows: ```python from xtb.libxtb import VERBOSITY_FULL from xtb.interface import Calculator,...

zengkaipeng